1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane

C16H16Br4O — CID 70453333

IUPAC1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane
SMILESBrc1cc(Br)cc(-c2cc(Br)cc(Br)c2)c1.CCOCC
InChIInChI=1S/C12H6Br4.C4H10O/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8;1-3-5-4-2/h1-6H;3-4H2,1-2H3
InChIKeyOZOJAJLLUZNMTK-UHFFFAOYSA-N
MW543.92 g/mol
LogP7.45
Rot. Bonds3

About 1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane

1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane (PubChem CID 70453333) has the molecular formula C16H16Br4O and a molecular weight of 543.92 g/mol. Its IUPAC name is 1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane.

Molecular Properties

Compound Name1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane
PubChem CID70453333
Molecular FormulaC16H16Br4O
Molecular Weight543.92 g/mol
Exact Mass539.79
IUPAC Name1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane
SMILESBrc1cc(Br)cc(-c2cc(Br)cc(Br)c2)c1.CCOCC
InChIInChI=1S/C12H6Br4.C4H10O/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8;1-3-5-4-2/h1-6H;3-4H2,1-2H3
InChIKeyOZOJAJLLUZNMTK-UHFFFAOYSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.92
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane?
The IUPAC name of 1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane (CID 70453333) is 1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane.
What is the SMILES notation for 1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane?
The canonical SMILES for 1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane is Brc1cc(Br)cc(-c2cc(Br)cc(Br)c2)c1.CCOCC.
What is the InChIKey of 1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane?
The InChIKey is OZOJAJLLUZNMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br4.C4H10O/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8;1-3-5-4-2/h1-6H;3-4H2,1-2H3.
What are the key properties of 1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane?
1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane has a molecular weight of 543.92 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(3,5-dibromophenyl)benzene;ethoxyethane is sourced from PubChem (CID 70453333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).